1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C32H36N4O4 — CID 12021162

IUPAC1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1ccccc1-c1cc(CN2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)ccn1
InChIInChI=1S/C32H36N4O4/c1-37-29-8-6-5-7-26(29)28-18-24(10-12-34-28)22-36-15-13-35(14-16-36)21-23-9-11-33-27(17-23)25-19-30(38-2)32(40-4)31(20-25)39-3/h5-12,17-20H,13-16,21-22H2,1-4H3
InChIKeyOCVVUFAAWZCDGZ-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.16
Rot. Bonds10

About 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 12021162) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID12021162
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1ccccc1-c1cc(CN2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)ccn1
InChIInChI=1S/C32H36N4O4/c1-37-29-8-6-5-7-26(29)28-18-24(10-12-34-28)22-36-15-13-35(14-16-36)21-23-9-11-33-27(17-23)25-19-30(38-2)32(40-4)31(20-25)39-3/h5-12,17-20H,13-16,21-22H2,1-4H3
InChIKeyOCVVUFAAWZCDGZ-UHFFFAOYSA-N
XLogP5.16
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 12021162) is 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1ccccc1-c1cc(CN2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)ccn1.
What is the InChIKey of 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is OCVVUFAAWZCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-37-29-8-6-5-7-26(29)28-18-24(10-12-34-28)22-36-15-13-35(14-16-36)21-23-9-11-33-27(17-23)25-19-30(38-2)32(40-4)31(20-25)39-3/h5-12,17-20H,13-16,21-22H2,1-4H3.
What are the key properties of 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 540.66 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyphenyl)-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 12021162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).